Quantum mechanical study of the structure and stability of molecular van der waals' clusters III: Dimers of hydrogen sulfide

Abstract

Abstract. Electronic structure calculations employing ab initio methods have been carried out for the H2S monomer and two of its associated dimers: its homodimer, (H2S)2 and its heterodimer with water. The results reported here include geometric parameters, the zero-point and minimum energies, rotational and vibrational constants, and dipole moments. The contribution of the monomers to the dimer spectrum has been suggested. Two structures for the homodimer corresponding to potential surface stationary points have been found. One of these has been identified as a transition state.

Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide

“…The viscosity of hydrogen sulfide was calculated by means of eqn (7), whereas the higher-order correction factor, f (n) Z , was evaluated to the third order (n = 3) employing expressions, in terms of generalized cross sections, given in our previous work. 24 The contributions of the higher-order corrections amount to at most +0.2% in the temperature range of the experiments, and the contribution of the third-order correction itself is always smaller than +0.01%.…”

“…Previous ab initio studies were in most cases limited to very few selected configurations, like equilibrium structures and transition states. [6][7][8][9][10] Only Woon and Beck 11 developed two analytical site-site potentials based on fits to about 30 ab initio points each, using different basis sets at the MP2 level of theory. In molecular simulations involving hydrogen sulfide simple empirical effective pairpotentials were utilized (see for example ref.…”